N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide

C57H68FN7O7S — CID 171506709

IUPACN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C57H68FN7O7S/c1-5-64-50-12-6-43(33-47(50)46-11-9-44(36-52(46)64)54-32-39(2)38-73-54)37-59-17-24-68-29-31-70-30-28-67-23-16-56(66)60-18-25-71-53-14-7-42(34-48(53)58)8-15-55-61-49-35-45(57-40(3)62-72-41(57)4)10-13-51(49)65(55)20-19-63-21-26-69-27-22-63/h6-7,9-14,32-36,38,59H,5,8,15-31,37H2,1-4H3,(H,60,66)
InChIKeyXIVRYAQJOWOMFP-UHFFFAOYSA-N
MW1014.28 g/mol
LogP9.45
Rot. Bonds27

About N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 171506709) has the molecular formula C57H68FN7O7S and a molecular weight of 1014.28 g/mol. Its IUPAC name is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID171506709
Molecular FormulaC57H68FN7O7S
Molecular Weight1014.28 g/mol
Exact Mass1013.49
IUPAC NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide
SMILESCCn1c2ccc(CNCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C57H68FN7O7S/c1-5-64-50-12-6-43(33-47(50)46-11-9-44(36-52(46)64)54-32-39(2)38-73-54)37-59-17-24-68-29-31-70-30-28-67-23-16-56(66)60-18-25-71-53-14-7-42(34-48(53)58)8-15-55-61-49-35-45(57-40(3)62-72-41(57)4)10-13-51(49)65(55)20-19-63-21-26-69-27-22-63/h6-7,9-14,32-36,38,59H,5,8,15-31,37H2,1-4H3,(H,60,66)
InChIKeyXIVRYAQJOWOMFP-UHFFFAOYSA-N
XLogP9.45
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.28
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide (CID 171506709) is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide is CCn1c2ccc(CNCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is XIVRYAQJOWOMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68FN7O7S/c1-5-64-50-12-6-43(33-47(50)46-11-9-44(36-52(46)64)54-32-39(2)38-73-54)37-59-17-24-68-29-31-70-30-28-67-23-16-56(66)60-18-25-71-53-14-7-42(34-48(53)58)8-15-55-61-49-35-45(57-40(3)62-72-41(57)4)10-13-51(49)65(55)20-19-63-21-26-69-27-22-63/h6-7,9-14,32-36,38,59H,5,8,15-31,37H2,1-4H3,(H,60,66).
What are the key properties of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide?
N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1014.28 g/mol, XLogP of 9.45, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-3-[2-[2-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 171506709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).